GENERAL INFO

Title: 000178706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -917.830902250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1470 0.2263 0.5495 0.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1578 -104.0612 -123.9895 -4.7962 15.5967 1.4360

JOB |

Energies

Energy Value Units
SCF Done: -917.830913833 Eh
Zero-point correction 0.263464 Eh
Thermal correction to Energy 0.279408 Eh
Thermal correction to Enthalpy 0.280352 Eh
Thermal correction to Gibbs Free Energy 0.221733 Eh
Sum of electronic and zero-point Energies -917.567450 Eh
Sum of electronic and thermal Energies -917.551506 Eh
Sum of electronic and thermal Enthalpies -917.550562 Eh
Sum of electronic and thermal Free Energies -917.609180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 -0.2149 0.5560 0.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0205 -104.3988 -123.8059 -5.1525 -15.5541 -2.2219

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